EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GG6C71LIOD
EPA CompTox	DTXSID80244066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GG6C71LIOD

EPA CompTox

DTXSID80244066


InChI Key	OTGSESBEJUHCES-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccc(CC(O)=O)cc1OCC
InChI	InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)

InChI Key

OTGSESBEJUHCES-UHFFFAOYSA-N

Smiles

CCOC(=O)c1ccc(CC(O)=O)cc1OCC

InChI

InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H16O5
Molecular Weight	252.1
AlogP	1.89
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	72.83
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H16O5

Molecular Weight

252.1

AlogP

1.89

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

72.83

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	99469-99-5
NORMAN SUSDAT
FDA SRS	GG6C71LIOD
PubChem	10131212
ChemSpider	8306727.0

Resources

Reference

CAS NUMBER

99469-99-5

NORMAN SUSDAT

FDA SRS

GG6C71LIOD

PubChem

10131212

ChemSpider

8306727.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-ETHOXY-4-ETHOXYCARBONYLPHENYLACETIC ACID

Structure

Physicochemical Descriptors

Cross References